(1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C38H38F3N7O7 — CID 170164748

About (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170164748) has the molecular formula C38H38F3N7O7 and a molecular weight of 761.76 g/mol. Its IUPAC name is (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 170164748
• Molecular Formula: C38H38F3N7O7
• Molecular Weight: 761.76 g/mol
• Exact Mass: 761.28
• IUPAC Name: (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1oc2ccc(F)c(-c3c4c(c5c(N6C[C@H]7C[C@@H]6CN7C(=O)O)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c2c1C#N
• InChI: InChI=1S/C38H38F3N7O7/c1-37(2,3)55-35(49)45-33-21(11-42)26-25(54-33)6-5-24(40)29(26)27-22-15-52-16-23(22)28-31(30(27)41)43-34(53-17-38-7-4-8-46(38)12-18(39)10-38)44-32(28)47-13-20-9-19(47)14-48(20)36(50)51/h5-6,18-20H,4,7-10,12-17H2,1-3H3,(H,45,49)(H,50,51)/t18-,19-,20-,38+/m1/s1
• InChIKey: HFRWBBXWKWHDIC-XIFIEDFDSA-N
• XLogP: 6.47
• TPSA: 166.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.76
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 170164748) is (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)OC(=O)Nc1oc2ccc(F)c(-c3c4c(c5c(N6C[C@H]7C[C@@H]6CN7C(=O)O)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c2c1C#N.

What is the InChIKey of (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is HFRWBBXWKWHDIC-XIFIEDFDSA-N. The full InChI is InChI=1S/C38H38F3N7O7/c1-37(2,3)55-35(49)45-33-21(11-42)26-25(54-33)6-5-24(40)29(26)27-22-15-52-16-23(22)28-31(30(27)41)43-34(53-17-38-7-4-8-46(38)12-18(39)10-38)44-32(28)47-13-20-9-19(47)14-48(20)36(50)51/h5-6,18-20H,4,7-10,12-17H2,1-3H3,(H,45,49)(H,50,51)/t18-,19-,20-,38+/m1/s1.

What are the key properties of (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

(1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 761.76 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-5-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170164748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).